ChemSpider 2D Image | 4-Phenylcyclohexyl 4-pentylcyclohexanecarboxylate | C24H36O2

4-Phenylcyclohexyl 4-pentylcyclohexanecarboxylate

  • Molecular FormulaC24H36O2
  • Average mass356.541 Da
  • Monoisotopic mass356.271515 Da
  • ChemSpider ID2761742

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-Pentylcyclohexanecarboxylate de 4-phénylcyclohexyle [French] [ACD/IUPAC Name]
4-Phenylcyclohexyl 4-pentylcyclohexanecarboxylate [ACD/IUPAC Name]
4-Phenylcyclohexyl-4-pentylcyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-pentyl-, 4-phenylcyclohexyl ester [ACD/Index Name]
(4-phenylcyclohexyl) 4-pentylcyclohexane-1-carboxylate
485754-61-8 [RN]
AC1MRR8E
AGN-PC-0KVU4A
MolPort-002-808-598

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11241327 [DBID]
ZINC04578423 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 458.7±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 227.2±13.2 °C
    Index of Refraction: 1.524
    Molar Refractivity: 107.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 8.31
    ACD/LogD (pH 5.5): 7.72
    ACD/BCF (pH 5.5): 433240.69
    ACD/KOC (pH 5.5): 377001.47
    ACD/LogD (pH 7.4): 7.72
    ACD/BCF (pH 7.4): 433240.69
    ACD/KOC (pH 7.4): 377001.47
    Polar Surface Area: 26 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 39.6±5.0 dyne/cm
    Molar Volume: 352.1±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-007  (Modified Grain method)
    Subcooled liquid VP: 2.02E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0001341
       log Kow used: 8.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00084665 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-004  atm-m3/mole
   Group Method:   1.65E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.953E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.93  (KowWin est)
  Log Kaw used:  -2.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0432
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7969  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7677  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4197
   Biowin6 (MITI Non-Linear Model):   0.2285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4675
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000269 Pa (2.02E-006 mm Hg)
  Log Koa (Koawin est  ): 11.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.0265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.287 
       Mackay model           :  0.471 
       Octanol/air (Koa) model:  0.679 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6366 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.254E+006
      Log Koc:  6.098 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.854E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.695  years  
  Kb Half-Life at pH 7:      76.947  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.168 (BCF = 147.2)
       log Kow used: 8.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      68.93  hours   (2.872 days)
    Half-Life from Model Lake :      910.3  hours   (37.93 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.235           7.63         1000       
   Water     3.68            360          1000       
   Soil      29.3            720          1000       
   Sediment  66.8            3.24e+003    0          
     Persistence Time: 1.28e+003 hr

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